7-cyclopentyl-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]spiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2'-one

ID: ALA4776293

PubChem CID: 153631059

Max Phase: Preclinical

Molecular Formula: C25H32FN7O

Molecular Weight: 465.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCN(c2ccc(Nc3ncc4c(n3)N(C3CCCC3)C3(CCNC3=O)C4)cc2F)CC1

Standard InChI:  InChI=1S/C25H32FN7O/c1-31-10-12-32(13-11-31)21-7-6-18(14-20(21)26)29-24-28-16-17-15-25(8-9-27-23(25)34)33(22(17)30-24)19-4-2-3-5-19/h6-7,14,16,19H,2-5,8-13,15H2,1H3,(H,27,34)(H,28,29,30)

Standard InChI Key:  HFPVKHFOWKBZPW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    4.3836   -0.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200   -0.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9921    0.4448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8034    1.4639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7934    1.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3478   -1.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4776293

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 465.58

Molecular Weight (Monoisotopic): 465.2652

AlogP: 2.67

#Rotatable Bonds: 4

Polar Surface Area: 76.63

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.60

CX Basic pKa: 7.25

CX LogP: 3.43

CX LogD: 3.20

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.72

Np Likeness Score: -1.13

References

1. Kargbo RB.  (2021)  Cyclin-Dependent Kinase Inhibitors in Cancer Therapeutics.,  12  (1): [PMID:33488958] [10.1021/acsmedchemlett.0c00635]

Source

Source(1):

• Scientific Literature